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2D PC3 as a Promising Thermoelectric Material

Abstract

In the present article, we report thermoelectric properties of monolayer PC3 for the first time. Structural, vibrational, electronic and thermoelectric properties of PC3 are investigated in detail under combined density functional and Boltzman’s transport theories, and compared to its carbon (graphene) and phosphorous (phosphorene) analogues. The results show the PC3 monolayer as a dynamically stable and robust in oxygen contact. Also, PC3 is found to be an indirect band gap semiconductor in comparison to the zero gap carbon (graphene) and direct gap phosphorous (phosphorene) analogues. The effect of axial strains is also investigated on the electronic and thermoelectric properties of PC3. The present work reveal monolayer PC3 as an excellent thermoelectric material with a significant thermoelectric performance (ZT~1) for a large scale operating temperature range of 200-1200 K.

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Article information


Submitted
30 Jan 2020
Accepted
13 Mar 2020
First published
13 Mar 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

2D PC3 as a Promising Thermoelectric Material

K. Rajput and D. R. Roy, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP00527D

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